Stability studies of titanium–carboxylate complexes: A multi-method computational approach
Understanding the stability of metal–ligand complexes is essential for advancing applications in environmental, industrial, and biomedical chemistry; however, titanium coordination systems remain underexplored, particularly with organic ligands of chelating properties. This study aims to evaluate an...
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| Format: | Article |
| Language: | English |
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De Gruyter
2025-07-01
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| Series: | Open Chemistry |
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| Online Access: | https://doi.org/10.1515/chem-2025-0180 |
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| author | Omar Abdalazeem A. Elmarassi Yasser R. M. Saadawy M. Musa Abdallah Bashir Mahmoud Nesrine M. R. |
| author_facet | Omar Abdalazeem A. Elmarassi Yasser R. M. Saadawy M. Musa Abdallah Bashir Mahmoud Nesrine M. R. |
| author_sort | Omar Abdalazeem A. |
| collection | DOAJ |
| description | Understanding the stability of metal–ligand complexes is essential for advancing applications in environmental, industrial, and biomedical chemistry; however, titanium coordination systems remain underexplored, particularly with organic ligands of chelating properties. This study aims to evaluate and compare the stability constants of titanium (iv) complexes with propanoic acid and citric acid to better understand their coordination behavior. A multi-method computational approach was employed, integrating point-wise calculation, half-integral, linear plot, and least-squares methods to enhance the accuracy and reproducibility of proton–ligand dissociation constants (pK
a) and metal–ligand formation constants (log K). The titanium–propanoate complexes showed moderate stability (log K
2 = 4.7564, log K
3 = 4.1015), influenced by steric and electronic factors, while the titanium–citrate complex exhibited a higher binding affinity (log K
1 = 7.8351), indicating strong chelation capacity. The consistency across all computational and graphical methods validates the reliability of the findings. These insights provide a dependable framework for evaluating titanium-based coordination compounds and may guide future research into their potential applications in environmental and biomedical fields. |
| format | Article |
| id | doaj-art-b989c1afe92e422eb49e839d02a10827 |
| institution | Kabale University |
| issn | 2391-5420 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Open Chemistry |
| spelling | doaj-art-b989c1afe92e422eb49e839d02a108272025-08-20T03:50:00ZengDe GruyterOpen Chemistry2391-54202025-07-0123110210.1515/chem-2025-0180Stability studies of titanium–carboxylate complexes: A multi-method computational approachOmar Abdalazeem A.0Elmarassi Yasser R. M.1Saadawy M.2Musa Abdallah Bashir3Mahmoud Nesrine M. R.4Department of Basic Sciences, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 34212, Saudi ArabiaDepartment of Basic Sciences, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 34212, Saudi ArabiaDepartment of Basic Sciences, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 34212, Saudi ArabiaDepartment of Basic Sciences, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 34212, Saudi ArabiaDepartment of Basic Sciences, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 34212, Saudi ArabiaUnderstanding the stability of metal–ligand complexes is essential for advancing applications in environmental, industrial, and biomedical chemistry; however, titanium coordination systems remain underexplored, particularly with organic ligands of chelating properties. This study aims to evaluate and compare the stability constants of titanium (iv) complexes with propanoic acid and citric acid to better understand their coordination behavior. A multi-method computational approach was employed, integrating point-wise calculation, half-integral, linear plot, and least-squares methods to enhance the accuracy and reproducibility of proton–ligand dissociation constants (pK a) and metal–ligand formation constants (log K). The titanium–propanoate complexes showed moderate stability (log K 2 = 4.7564, log K 3 = 4.1015), influenced by steric and electronic factors, while the titanium–citrate complex exhibited a higher binding affinity (log K 1 = 7.8351), indicating strong chelation capacity. The consistency across all computational and graphical methods validates the reliability of the findings. These insights provide a dependable framework for evaluating titanium-based coordination compounds and may guide future research into their potential applications in environmental and biomedical fields.https://doi.org/10.1515/chem-2025-0180half-integral methodleast-squares methodcitric acidpropanoic acidstability constant |
| spellingShingle | Omar Abdalazeem A. Elmarassi Yasser R. M. Saadawy M. Musa Abdallah Bashir Mahmoud Nesrine M. R. Stability studies of titanium–carboxylate complexes: A multi-method computational approach Open Chemistry half-integral method least-squares method citric acid propanoic acid stability constant |
| title | Stability studies of titanium–carboxylate complexes: A multi-method computational approach |
| title_full | Stability studies of titanium–carboxylate complexes: A multi-method computational approach |
| title_fullStr | Stability studies of titanium–carboxylate complexes: A multi-method computational approach |
| title_full_unstemmed | Stability studies of titanium–carboxylate complexes: A multi-method computational approach |
| title_short | Stability studies of titanium–carboxylate complexes: A multi-method computational approach |
| title_sort | stability studies of titanium carboxylate complexes a multi method computational approach |
| topic | half-integral method least-squares method citric acid propanoic acid stability constant |
| url | https://doi.org/10.1515/chem-2025-0180 |
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